Distinct photoactive material compositions have been investigated starting from the mid-70s to reduce energy and pollution associated with ammonia synthesis. Hitherto, photocatalysts suffer from low ammonia yield and incomprehensive understanding of the mechanisms. The target of this research is to develop a systematic and comprehensive approach to screen and design durable and efficient metal-organic frameworks (MOFs) as catalysts to drive the photofixation of nitrogen at atmospheric conditions. This work discusses the available databases in the context of photocatalysis for the first time and reviews essential descriptors by incorporating Quantum Mechanics and molecular simulation techniques, taking into consideration sustainability aspects. As a result of a study on Hypothetical MOFs, Zn₃(BTC)₂(C₆H₅) has shown to satisfy the requirement for photofixation of nitrogen, using hydrogen and nitrogen as inputs, to ammonia. Comparison between Zn₃(BTC)₂(C₆H₅) and NH₂-MIL-125(Ti) has been made based on geometrical, bandgap, diffusion coefficients, adsorption properties and life cycle assessment analysis of the production phase.

从70年代中期开始研究了不同的光敏材料成分，以减少与氨合成有关的能量和污染。迄今为止，光催化剂的氨产量低且对机理的理解不全面。这项研究的目标是开发一种系统，全面的方法来筛选和设计耐用有效的金属有机骨架（MOF），作为催化剂在大气条件下驱动氮的光固定。这项工作首次在光催化的背景下讨论了可用的数据库，并结合了量子力学和分子模拟技术，同时考虑到可持续性方面，审查了基本的描述符。对假设的MOF的研究结果，Zn ₃（BTC）₂（C ₆ H ₅）已经证明满足使用氢和氮作为输入将氨光固定到氨的要求。基于生产阶段的几何形状，带隙，扩散系数，吸附特性和生命周期评估分析，对Zn ₃（BTC）₂（C ₆ H ₅）和NH ₂ -MIL-125（Ti）进行了比较。